Structure of PDB 2vce Chain A Binding Site BS01

Receptor Information
>2vce Chain A (length=462) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPHVAIIPSPGMGHLIPLVEFAKRLVHLHGLTVTFVIAGEGPPSKAQRTV
LDSLPSSISSVFLPPVDLTDLSSSTRIESRISLTVTRSNPELRKVFDSFV
EGGRLPTALVVDLFGTDAFDVAVEFHVPPYIFYPTTANVLSFFLHLPKLD
ETVSCEFRELTEPLMLPGCVPVAGKDFLDPAQDRKDDAYKWLLHNTKRYK
EAEGILVNTFFELEPNAIKALQEPGLDKPPVYPVGPLVNIGKQEASECLK
WLDNQPLGSVLYVSFGSGGTLTCEQLNELALGLADSEQRFLWVIRSPSGI
ANSSYFQTDPLTFLPPGFLERTKKRGFVIPFWAPQAQVLAHPSTGGFLTH
CGWNSTLESVVSGIPLIAWPLYAEQKMNAVLLSEDIRAALRPRAGDDGLV
RREEVARVVKGLMEGEEGKGVRNKMKELKEAACRVLKDDGTSTKALSLVA
LKWKAHKKELEQ
Ligand information
Ligand IDU2F
InChIInChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyNGTCPFGWXMBZEP-NQQHDEILSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O
CACTVS 3.341OC[C@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)F)O)O
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O
FormulaC15 H23 F N2 O16 P2
NameURIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
ChEMBLCHEMBL593830
DrugBankDB03488
ZINCZINC000016051573
PDB chain2vce Chain A Residue 1477 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2vce Characterization and Engineering of the Bifunctional N- and O-Glucosyltransferase Involved in Xenobiotic Metabolism in Plants.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G18 I21 P139 G276 S277 W346 A347 Q349 H364 G366 W367 N368 S369 E372 Y386 E388 Q389
Binding residue
(residue number reindexed from 1)		G13 I16 P134 G266 S267 W332 A333 Q335 H350 G352 W353 N354 S355 E358 Y372 E374 Q375
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.-
2.4.1.218: hydroquinone glucosyltransferase.
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0035251 UDP-glucosyltransferase activity
GO:0050505 hydroquinone glucosyltransferase activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0009636 response to toxic substance
GO:0009809 lignin biosynthetic process
GO:0042178 xenobiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vce, PDBe:2vce, PDBj:2vce
PDBsum2vce
PubMed18077347
UniProtQ9M156|U72B1_ARATH UDP-glycosyltransferase 72B1 (Gene Name=UGT72B1)

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